EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10885401

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10885401


InChI Key	AXQTUUPVMIBBKV-UHFFFAOYSA-N
Smiles	N#[N+]C1=CC(OC)=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C=C1OC
InChI	InChI=1/C14H12N5O4/c1-22-13-8-12(14(23-2)7-11(13)16-15)18-17-9-3-5-10(6-4-9)19(20)21/h3-8H,1-2H3/q+1

InChI Key

AXQTUUPVMIBBKV-UHFFFAOYSA-N

Smiles

N#[N+]C1=CC(OC)=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C=C1OC

InChI

InChI=1/C14H12N5O4/c1-22-13-8-12(14(23-2)7-11(13)16-15)18-17-9-3-5-10(6-4-9)19(20)21/h3-8H,1-2H3/q+1

Property Name	Value
Molecular Formula	C14H13N5O4
Molecular Weight	314.09
AlogP	4.51
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	114.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H13N5O4

Molecular Weight

314.09

AlogP

4.51

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

114.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	27766-47-8
NORMAN SUSDAT
PubChem	119714

Resources

Reference

CAS NUMBER

27766-47-8

NORMAN SUSDAT

PubChem

119714

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,5-DIMETHOXY-4-[(4-NITROPHENYL)AZO]BENZENEDIAZONIUM

Structure

Physicochemical Descriptors

Cross References